1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone

C29H36N6O3 — CID 54596145

IUPAC1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C29H36N6O3/c1-20(37)33-14-10-22(11-15-33)25-16-30-29(34-12-8-21(19-36)9-13-34)32-28(25)38-24-17-35(18-24)27-7-6-23-4-2-3-5-26(23)31-27/h2-7,16,21-22,24,36H,8-15,17-19H2,1H3
InChIKeyKDRXVQBBOJZBQW-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.23
Rot. Bonds6

About 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone

1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone (PubChem CID 54596145) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone
PubChem CID54596145
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C29H36N6O3/c1-20(37)33-14-10-22(11-15-33)25-16-30-29(34-12-8-21(19-36)9-13-34)32-28(25)38-24-17-35(18-24)27-7-6-23-4-2-3-5-26(23)31-27/h2-7,16,21-22,24,36H,8-15,17-19H2,1H3
InChIKeyKDRXVQBBOJZBQW-UHFFFAOYSA-N
XLogP3.23
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 58547887
1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-1-yl]ethanone
CID 54670110
[1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
CID 162057530
[1-[5-(3,6-dihydro-2H-pyran-4-yl)-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
CID 58547844
[1-[5-cyclohexyl-6-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidin-4-yl]methanol;hydrochloride
CID 160939130
methyl 1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidine-4-carboxylate
CID 58547916
1-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyrazin-2-yl]piperidine-4-carboxamide
CID 58547692
acetyl chloride;2-[3-(6-chloro-4-cyclohexylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;2-[3-(6-chloro-5-piperidin-4-ylpyridazin-3-yl)oxyazetidin-1-yl]quinoline;1-[4-[3-(1-quinolin-2-ylazetidin-3-yl)oxypyridazin-4-yl]piperidin-1-yl]ethanone;dihydrochloride
CID 158515343
1-[4-[2-(1-pyridin-2-ylpiperidin-4-yl)oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 58548087
[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate
CID 123173461
1-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 58548003
2-[3-(5-methylpyrimidin-2-yl)oxypyrrolidin-1-yl]quinoline
CID 171702682

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone (CID 54596145) is 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cnc(N3CCC(CO)CC3)nc2OC2CN(c3ccc4ccccc4n3)C2)CC1.
What is the InChIKey of 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is KDRXVQBBOJZBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-20(37)33-14-10-22(11-15-33)25-16-30-29(34-12-8-21(19-36)9-13-34)32-28(25)38-24-17-35(18-24)27-7-6-23-4-2-3-5-26(23)31-27/h2-7,16,21-22,24,36H,8-15,17-19H2,1H3.
What are the key properties of 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone?
1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 516.65 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 54596145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).